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ICSD for WWW : Details

ICSD for WWW

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1 entry selected.
CC=Collection Code: [AB2X4]=ANX Form: [cF56]=Pearson: [e d a]=Wyckoff Symbol: [Al2MgO4]=Structure Type:
***Click the ANX, Pearson or Wyckoff Symbol to find structures with that symbol***.
CC=34945 Help
TitleHydrogen bonding and cation ordering in Magnet Cove pectolite.
AuthorsTakeuchi, Y.;Kudoh, Y.
ReferenceZeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (1977) 146, 281-292
Link XRef SCOPUS SCIRUS Google
CompoundH1 Ca2 Na1 O9 Si3 - [Pectolite 1A] Hydrogen sodium dicalcium catena-trisilicate [AB2C3X9] [aP32] [i15] []
Cell7.980(1), 7.023(1), 7.018(1), 90.54(1), 95.14(1), 102.55(1)
P1- (2) V=382.2
RemarksR=0.021400 : MIN =Pectolite 1A : PDF =33-1223 :
Calculated density unusual but tolerable.
Ca1 contains .002(Mn+Fe), Ca2 .057(Mn+Fe)
PDF 33-1223, R(isotropic)=0.043, mean T-O: 1.626, 1.627, 1.638

Atom (site) Oxid. x, y, z, B, Occupancy
Ca1(2i)2
Ca2(2i)2
Na1(2i)1
H1(2i)1
Si1(2i)4
Si2(2i)4
Si3(2i)4
O1(2i)-2
O2(2i)-2
O3(2i)-2
O4(2i)-2
O5(2i)-2
O6(2i)-2
O7(2i)-2
O8(2i)-2
O9(2i)-2
0.85456(3)0.59362(3)0.14512(3)01
0.84713(3)0.08396(3)0.14025(3)01
0.55282(7)0.2591(1)0.3439(1)01
0.178(5)0.645(5)0.527(5)5.821
0.21853(4)0.40197(5)0.33746(5)01
0.21472(4)0.95470(5)0.34448(5)01
0.45065(4)0.73600(5)0.14444(5)01
0.6534(1)0.7883(1)0.1267(1)01
0.3300(1)0.7053(1)-.0545(1)01
0.1864(1)0.4969(1)0.5396(1)01
0.1766(1)0.8465(1)0.5417(1)01
0.0632(1)0.3863(1)0.1731(1)01
0.0602(1)0.8966(1)0.1772(1)01
0.3997(1)0.5348(1)0.2714(1)01
0.3951(1)0.9091(1)0.2754(1)01
0.2640(1)0.1916(1)0.3856(1)01
Atom (site) Oxid. Beta11, Beta22, Beta33, Beta12, Beta13, Beta23
Ca1(2i)2
Ca2(2i)2
Na1(2i)1
H1(2i)1
Si1(2i)4
Si2(2i)4
Si3(2i)4
O1(2i)-2
O2(2i)-2
O3(2i)-2
O4(2i)-2
O5(2i)-2
O6(2i)-2
O7(2i)-2
O8(2i)-2
O9(2i)-2
0.00233(4)0.00269(5)0.00312(5)0.00057(3)0.00057(3)0.00016(3)
0.00223(4)0.00262(5)0.00309(5)0.00064(3)0.00053(3)0.00016(3)
0.00316(8)0.00854(13)0.00862(12)0.00045(8)0.00194(8)0.00035(10)
000000
0.00191(5)0.00230(6)0.00237(6)0.00047(4)0.00005(4)0.00010(4)
0.00207(5)0.00222(6)0.00246(6)0.00057(4)0.00013(4)0.00001(4)
0.00156(5)0.00275(6)0.00264(6)0.00038(4)0.00029(4)0.00002(4)
0.00231(12)0.00387(16)0.00553(16)0.00044(11)0.00096(10)0.00041(13)
0.00329(12)0.00443(16)0.00327(15)0.00079(11)-.00018(10)0.00010(12)
0.00450(13)0.00479(17)0.00281(14)0.00198(12)0.00063(11)-.00047(12)
0.00565(14)0.00383(16)0.00310(15)0.00083(12)0.00107(11)0.00091(12)
0.00259(12)0.00439(16)0.00319(14)0.00075(11)-.00006(10)0.00024(12)
0.00283(12)0.00458(17)0.00360(15)0.00059(11)-.0003(1)-.00039(13)
0.00262(12)0.00420(16)0.00567(16)0.00048(11)0.00059(11)0.00156(13)
0.00274(12)0.00493(17)0.00595(16)0.00114(11)0.00062(11)-.00179(13)
0.00352(12)0.00219(15)0.00462(15)0.00086(11)0.00028(11)0.00005(12)

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